Stark resonance parameters for the $3a_1$ orbital of the water molecule

Abstract

The Stark resonance parameters for the $3a_1$ molecular orbital of H${}_2$O are computed by solving a system of partial differential equations in spherical polar coordinates. The starting point of the calculation is the quantum potential derived for this orbital from a single-center expanded Hartree-Fock orbital. The resonance positions and widths are obtained after applying an exterior complex scaling technique to describe the ionization regime for external fields applied along the two distinct $\hat{z}$ directions associated with the symmetry axis. The procedure thus avoids the computation of multi-center integrals, yet takes into account the geometric shape of a simplified molecular orbital in the field-free case.

References in corpus (1)

• Calculation of Stark resonance parameters for valence orbitals of the water molecule

Cited by in corpus (2)

• Partial-wave approach to the Stark resonance problem of the water molecule
• Exterior Complex Scaling Approach for Atoms and Molecules in Strong DC Fields